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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-188.781449
Energy at 298.15K 
HF Energy-188.108689
Nuclear repulsion energy117.500230
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3729 3474 2.34      
2 A 3627 3379 0.97      
3 A 3254 3032 0.06      
4 A 1813 1689 0.30      
5 A 1702 1586 28.88      
6 A 1373 1279 0.46      
7 A 1314 1224 0.00      
8 A 1062 990 0.56      
9 A 945 880 85.05      
10 A 843 785 153.56      
11 A 560 522 1.59      
12 A 310 289 3.02      
13 A 240 224 18.02      
14 B 3728 3473 8.17      
15 B 3625 3377 4.91      
16 B 3256 3033 45.41      
17 B 1711 1594 68.56      
18 B 1431 1333 7.63      
19 B 1204 1121 102.12      
20 B 1156 1077 0.27      
21 B 821 765 262.17      
22 B 763 711 124.09      
23 B 333 311 23.62      
24 B 236 220 109.88      

Unscaled Zero Point Vibrational Energy (zpe) 19518.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 18183.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
ABC
1.43335 0.13242 0.12305

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.589 0.034
C2 -0.317 -0.589 0.034
N3 -0.317 1.852 -0.107
N4 0.317 -1.852 -0.107
H5 1.398 0.635 0.030
H6 -1.398 -0.635 0.030
H7 -1.323 1.781 -0.071
H8 1.323 -1.781 -0.071
H9 -0.007 2.516 0.587
H10 0.007 -2.516 0.587

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33811.41952.44481.08252.10722.03032.57752.03043.1692
C21.33812.44481.41952.10721.08252.57752.03033.16922.0304
N31.41952.44483.75692.10772.71461.00953.98611.00934.4340
N42.44481.41953.75692.71462.10773.98611.00954.43401.0093
H51.08252.10722.10772.71463.07142.95532.41912.41333.4888
H62.10721.08252.71462.10773.07142.41912.95533.48882.4133
H72.03032.57751.00953.98612.95532.41914.43811.64464.5462
H82.57752.03033.98611.00952.41912.95534.43814.54621.6446
H92.03043.16921.00934.43402.41333.48881.64464.54625.0319
H103.16922.03044.43401.00933.48882.41334.54621.64465.0319

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.867 C1 C2 H6 120.670
C1 N3 H7 112.319 C1 N3 H9 112.335
C2 C1 N3 124.867 C2 C1 H5 120.670
C2 N4 H8 112.319 C2 N4 H10 112.335
N3 C1 H5 114.117 N4 C2 H6 114.117
H7 N3 H9 109.107 H8 N4 H10 109.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability